1-bromo-20-methylhenicosane

C22H45Br — CID 10982010

IUPAC1-bromo-20-methylhenicosane
SMILESCC(C)CCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C22H45Br/c1-22(2)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23/h22H,3-21H2,1-2H3
InChIKeyCYOMGDNFMCTBQC-UHFFFAOYSA-N
MW389.51 g/mol
LogP9.06
Rot. Bonds19

About 1-bromo-20-methylhenicosane

1-bromo-20-methylhenicosane (PubChem CID 10982010) has the molecular formula C22H45Br and a molecular weight of 389.51 g/mol. Its IUPAC name is 1-bromo-20-methylhenicosane.

Molecular Properties

Compound Name1-bromo-20-methylhenicosane
PubChem CID10982010
Molecular FormulaC22H45Br
Molecular Weight389.51 g/mol
Exact Mass388.27
IUPAC Name1-bromo-20-methylhenicosane
SMILESCC(C)CCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C22H45Br/c1-22(2)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23/h22H,3-21H2,1-2H3
InChIKeyCYOMGDNFMCTBQC-UHFFFAOYSA-N
XLogP9.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.51
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-11-methyldodecane
CID 15569727
1-(6-bromohexoxy)-5-methylhexane
CID 19987541
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
(3R)-1-bromo-3,11-dimethyldodecane
CID 118054379
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
1,6-dibromoheptane
CID 12575830
1,7-dibromooctane
CID 14490019
1-bromo-6-chloroheptane
CID 66509132
2-bromo-8-methylnonane
CID 83169222
5-bromo-N-(3-methylbutyl)pentan-1-amine
CID 107320246
1-bromo-10-methyldodecane
CID 15569726

Frequently Asked Questions

What is the IUPAC name of 1-bromo-20-methylhenicosane?
The IUPAC name of 1-bromo-20-methylhenicosane (CID 10982010) is 1-bromo-20-methylhenicosane.
What is the SMILES notation for 1-bromo-20-methylhenicosane?
The canonical SMILES for 1-bromo-20-methylhenicosane is CC(C)CCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 1-bromo-20-methylhenicosane?
The InChIKey is CYOMGDNFMCTBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45Br/c1-22(2)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23/h22H,3-21H2,1-2H3.
What are the key properties of 1-bromo-20-methylhenicosane?
1-bromo-20-methylhenicosane has a molecular weight of 389.51 g/mol, XLogP of 9.06, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-20-methylhenicosane is sourced from PubChem (CID 10982010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).